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ID: ALA5274467
Max Phase: Preclinical
Molecular Formula: C26H27F3N2S
Molecular Weight: 456.58
Associated Items:
Representations
Canonical SMILES: Cc1ccc(Sc2ccccc2N2CCN(Cc3ccccc3C(F)(F)F)CC2)c(C)c1
Standard InChI: InChI=1S/C26H27F3N2S/c1-19-11-12-24(20(2)17-19)32-25-10-6-5-9-23(25)31-15-13-30(14-16-31)18-21-7-3-4-8-22(21)26(27,28)29/h3-12,17H,13-16,18H2,1-2H3
Standard InChI Key: WKZZJPJKUBIPLP-UHFFFAOYSA-N
Associated Targets(Human)
Monocyte 474 Activities
Cyclooxygenase-1 9233 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 456.58 | Molecular Weight (Monoisotopic): 456.1847 | AlogP: 6.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 6.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.70 | CX LogP: 7.75 | CX LogD: 7.67 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -1.48 |
References
| 1. Talmon M, Chaudhari RD, Suryavanshi H, Chowdhury N, Quaregna M, Pin A, Bagchi A, Biswas G, Fresu LG.. (2020) Design, synthesis and biological evaluation of vortioxetine derivatives as new COX-1/2 inhibitors in human monocytes., 28 (23.0): [PMID:32992247] [10.1016/j.bmc.2020.115760] |
Source
Source(1):